Structure of molecule 36813

Molecule card · MolClass #36813

24818032

24818032: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24818032Mitochondrial Fusion · compound_name
MolClass ID
36813
InChIKey
NHIQZLXROCGXAB-UHFFFAOYSA-N
Canonical SMILES
CC[n+]3c2ccc1c(ccs1)c2sc3(C)
Standard InChI
InChI=1S/C12H12NS2/c1-3-13-8(2)15-12-9-6-7-14-11(9)5-4-10(12)13/h4-7H,3H2,1-2H3/q+1
Stored Murcko scaffold
s1ccc2c1ccc3[nH+]csc32

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
60.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
234.363 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.946
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24818032